N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide

C24H28N4O4 — CID 136762055

IUPACN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)CC(C)C)cc1
InChIInChI=1S/C24H28N4O4/c1-15(2)14-21(29)26-25-16(3)22-23(17-6-10-19(31-4)11-7-17)27-28(24(22)30)18-8-12-20(32-5)13-9-18/h6-13,15,27H,14H2,1-5H3,(H,26,29)
InChIKeyXHXDDYQBLIYNRW-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.74
Rot. Bonds8

About N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide

N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (PubChem CID 136762055) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
PubChem CID136762055
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)CC(C)C)cc1
InChIInChI=1S/C24H28N4O4/c1-15(2)14-21(29)26-25-16(3)22-23(17-6-10-19(31-4)11-7-17)27-28(24(22)30)18-8-12-20(32-5)13-9-18/h6-13,15,27H,14H2,1-5H3,(H,26,29)
InChIKeyXHXDDYQBLIYNRW-UHFFFAOYSA-N
XLogP3.74
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
3-methyl-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]butanamide
CID 135644575
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135629004
N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137078036
N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 135728773
N-[1-[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 137157399
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
4-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728825
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-(3,3-diphenylpropyl)-C-methylcarbonimidoyl]-5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 135717825

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The IUPAC name of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (CID 136762055) is N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.
What is the SMILES notation for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The canonical SMILES for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)CC(C)C)cc1.
What is the InChIKey of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The InChIKey is XHXDDYQBLIYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15(2)14-21(29)26-25-16(3)22-23(17-6-10-19(31-4)11-7-17)27-28(24(22)30)18-8-12-20(32-5)13-9-18/h6-13,15,27H,14H2,1-5H3,(H,26,29).
What are the key properties of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide has a molecular weight of 436.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is sourced from PubChem (CID 136762055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).